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Correlated Volume−Energy Fluctuations of Phospholipid Membranes: A Simulation Study
[Image: see text] This paper reports all-atom computer simulations of five phospholipid membranes (DMPC, DPPC, DMPG, DMPS, and DMPSH) with focus on the thermal equilibrium fluctuations of volume, energy, area, thickness, and chain order. At constant temperature and pressure, volume and energy exhibi...
Autores principales: | , , , |
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Formato: | Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2010
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2820308/ https://www.ncbi.nlm.nih.gov/pubmed/20095587 http://dx.doi.org/10.1021/jp9086865 |
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author | Pedersen, Ulf R. Peters, Günther H. Schrøder, Thomas B. Dyre, Jeppe C. |
author_facet | Pedersen, Ulf R. Peters, Günther H. Schrøder, Thomas B. Dyre, Jeppe C. |
author_sort | Pedersen, Ulf R. |
collection | PubMed |
description | [Image: see text] This paper reports all-atom computer simulations of five phospholipid membranes (DMPC, DPPC, DMPG, DMPS, and DMPSH) with focus on the thermal equilibrium fluctuations of volume, energy, area, thickness, and chain order. At constant temperature and pressure, volume and energy exhibit strong correlations of their slow fluctuations (defined by averaging over 0.5 ns). These quantities, on the other hand, do not correlate significantly with area, thickness, or chain order. The correlations are mainly reported for the fluid phase, but we also give some results for the ordered (gel) phase of two membranes, showing a similar picture. The cause of the observed strong correlations is identified by splitting volume and energy into contributions from tails, heads, and water, and showing that the slow volume−energy fluctuations derive from van der Waals interactions of the tail region; they are thus analogous to the similar strong correlations recently observed in computer simulations of the Lennard-Jones and other simple van der Waals type liquids (U. R. Pedersen et al., Phys. Rev. Lett.2008, 100, 015701). The strong correlations reported here confirm one crucial assumption of a recent theory for nerve signal propagation proposed by Heimburg and Jackson (T. Heimburg and A. D. Jackson, Proc. Natl. Acad. Sci.2005, 102, 9790−9795). |
format | Text |
id | pubmed-2820308 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2010 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-28203082010-02-11 Correlated Volume−Energy Fluctuations of Phospholipid Membranes: A Simulation Study Pedersen, Ulf R. Peters, Günther H. Schrøder, Thomas B. Dyre, Jeppe C. J Phys Chem B [Image: see text] This paper reports all-atom computer simulations of five phospholipid membranes (DMPC, DPPC, DMPG, DMPS, and DMPSH) with focus on the thermal equilibrium fluctuations of volume, energy, area, thickness, and chain order. At constant temperature and pressure, volume and energy exhibit strong correlations of their slow fluctuations (defined by averaging over 0.5 ns). These quantities, on the other hand, do not correlate significantly with area, thickness, or chain order. The correlations are mainly reported for the fluid phase, but we also give some results for the ordered (gel) phase of two membranes, showing a similar picture. The cause of the observed strong correlations is identified by splitting volume and energy into contributions from tails, heads, and water, and showing that the slow volume−energy fluctuations derive from van der Waals interactions of the tail region; they are thus analogous to the similar strong correlations recently observed in computer simulations of the Lennard-Jones and other simple van der Waals type liquids (U. R. Pedersen et al., Phys. Rev. Lett.2008, 100, 015701). The strong correlations reported here confirm one crucial assumption of a recent theory for nerve signal propagation proposed by Heimburg and Jackson (T. Heimburg and A. D. Jackson, Proc. Natl. Acad. Sci.2005, 102, 9790−9795). American Chemical Society 2010-01-22 2010-02-18 /pmc/articles/PMC2820308/ /pubmed/20095587 http://dx.doi.org/10.1021/jp9086865 Text en Copyright © 2010 American Chemical Society http://pubs.acs.org This is an open-access article distributed under the ACS AuthorChoice Terms & Conditions. Any use of this article, must conform to the terms of that license which are available at http://pubs.acs.org. |
spellingShingle | Pedersen, Ulf R. Peters, Günther H. Schrøder, Thomas B. Dyre, Jeppe C. Correlated Volume−Energy Fluctuations of Phospholipid Membranes: A Simulation Study |
title | Correlated Volume−Energy Fluctuations of Phospholipid Membranes: A Simulation Study |
title_full | Correlated Volume−Energy Fluctuations of Phospholipid Membranes: A Simulation Study |
title_fullStr | Correlated Volume−Energy Fluctuations of Phospholipid Membranes: A Simulation Study |
title_full_unstemmed | Correlated Volume−Energy Fluctuations of Phospholipid Membranes: A Simulation Study |
title_short | Correlated Volume−Energy Fluctuations of Phospholipid Membranes: A Simulation Study |
title_sort | correlated volume−energy fluctuations of phospholipid membranes: a simulation study |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2820308/ https://www.ncbi.nlm.nih.gov/pubmed/20095587 http://dx.doi.org/10.1021/jp9086865 |
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